CAS 1240-04-6|Estrone 3-sulfate potassium salt|1,3,5(10)-Estratrien-17-one 3-sulfate|OGEN potassium|[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011<...

Molecular Formula

C₁₈H₂₂KO₅S

Molecular Mass

389.52758

Exact Mass

389.08250148

InChI

InChI=1S/C18H22O5S.K/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/t14-,15-,16+,18+;/m1./s1

InChIKey

JFIBAFYJSLMYFH-ZFINNJDLSA-N

Canonic Smiles

O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)O.[K]

Isomeric Smiles

C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OS(=O)(=O)O.[K]

JChem

Acid pKa

-1.7480068

H Acceptors

H Donor

LogD (pH = 5.5)

1.4573227

LogD (pH = 7.4)

1.457317

Log P

3.8337157

Molar Refractivity

89.0742

Polarizability

35.487312

Polar Surface Area

80.67

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

Synonyms

Estrone 3-sulfate potassium salt1,3,5(10)-Estratrien-17-one 3-sulfate

IUPAC Traditional name

OGEN potassium

IUPAC name

[(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid potassium

PubChem SID

MDL Number

CAS Number

PubChem CID

Product Information

Purity

≥98%

Contains

~35% Tris as stabilizer

Physical Property

Apperance

off-white to light tan

GHS Hazard statements

H319-H335-H361

Safety Statements

Storage Temperature

-20°C

European Hazard Symbols

Irritant (Xi)

GHS Precautionary statements

P261-P281-P305+P351+P338

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

GHS Signal Word

Warning

Risk Statements

36/37/38

German water hazard class

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Sigma Aldrich

E9145

包装
Package size based on steroid content
Biochem/physiol Actions
The most abundant estrogen in adult human circulation. Conversion to estradiol requires steroid sulfatase activity. This activity was used to evaluate freshly resected bone fragments against cultured osteoblasts and osteosearcoma cells as models for studying human bone metabolism.1

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